[(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid

C34H35N2O4P — CID 70674378

About [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid

[(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid (PubChem CID 70674378) has the molecular formula C34H35N2O4P and a molecular weight of 566.64 g/mol. Its IUPAC name is [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid.

Molecular Properties

• Compound Name: [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid
• PubChem CID: 70674378
• Molecular Formula: C34H35N2O4P
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.23
• IUPAC Name: [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid
• SMILES: CC[C@H]1CN2CC[C@@H]1[C@H]([C@@H](OC(=O)c1c3ccccc3cc3ccccc13)c1ccnc3ccccc13)C2.OPO
• InChI: InChI=1S/C34H32N2O2.H3O2P/c1-2-22-20-36-18-16-25(22)30(21-36)33(29-15-17-35-31-14-8-7-13-28(29)31)38-34(37)32-26-11-5-3-9-23(26)19-24-10-4-6-12-27(24)32;1-3-2/h3-15,17,19,22,25,30,33H,2,16,18,20-21H2,1H3;1-3H/t22-,25-,30+,33-;/m0./s1
• InChIKey: GIVYQYMZQGQAII-VAKZPYNMSA-N
• XLogP: 6.90
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid?

The IUPAC name of [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid (CID 70674378) is [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid.

What is the SMILES notation for [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid?

The canonical SMILES for [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid is CC[C@H]1CN2CC[C@@H]1[C@H]([C@@H](OC(=O)c1c3ccccc3cc3ccccc13)c1ccnc3ccccc13)C2.OPO.

What is the InChIKey of [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid?

The InChIKey is GIVYQYMZQGQAII-VAKZPYNMSA-N. The full InChI is InChI=1S/C34H32N2O2.H3O2P/c1-2-22-20-36-18-16-25(22)30(21-36)33(29-15-17-35-31-14-8-7-13-28(29)31)38-34(37)32-26-11-5-3-9-23(26)19-24-10-4-6-12-27(24)32;1-3-2/h3-15,17,19,22,25,30,33H,2,16,18,20-21H2,1H3;1-3H/t22-,25-,30+,33-;/m0./s1.

What are the key properties of [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid?

[(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid has a molecular weight of 566.64 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid is sourced from PubChem (CID 70674378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).